GENERAL INFO

Title: 000188759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1012.87417471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7143 2.0234 -2.1033 6.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9060 -144.8997 -134.3059 -9.2795 3.4801 2.0724

JOB |

Energies

Energy Value Units
SCF Done: -1012.87413795 Eh
Zero-point correction 0.366219 Eh
Thermal correction to Energy 0.387828 Eh
Thermal correction to Enthalpy 0.388772 Eh
Thermal correction to Gibbs Free Energy 0.312741 Eh
Sum of electronic and zero-point Energies -1012.507919 Eh
Sum of electronic and thermal Energies -1012.486310 Eh
Sum of electronic and thermal Enthalpies -1012.485366 Eh
Sum of electronic and thermal Free Energies -1012.561397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7013 -2.7572 1.0309 6.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8072 -138.5312 -140.6386 -6.6758 3.7012 5.0400

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